Poly(4-hydroxy-2,2,6,6-tetramethyl-1-piperidineethanol-alt-1,4-butanedioic acid)

Introduction

CAS No. :	65447-77-0	MDL No. :	MFCD02688598
Formula :	(C11H23NO2.C6H10O4)x	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	CTJXKCPBMVLOQI-UHFFFAOYSA-N
M.W :	-	Pubchem ID :	22946613
Synonyms :

Physicochemical Properties

Num. heavy atoms :	22
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.88
Num. rotatable bonds :	8
Num. H-bond acceptors :	5.0
Num. H-bond donors :	0.0
Molar Refractivity :	91.18
TPSA :	55.84 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) :	3.44
Log Po/w (XLOGP3) :	1.38
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	1.38
Log Po/w (SILICOS-IT) :	3.02
Consensus Log Po/w :	2.28

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-2.12
Solubility :	2.35 mg/ml ; 0.0075 mol/l
Class :	Soluble
Log S (Ali) :	-2.16
Solubility :	2.19 mg/ml ; 0.00698 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.65
Solubility :	0.0694 mg/ml ; 0.000221 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.85

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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